hexahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 127678
• Molecular Formular: C10H6O8
• Molecular Mass: 254.14984
• Monoisotopic Mass: 254.00626715
• SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(O)c(O)c2O
• Canonical SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O
• InChI: InChI=1S/C10H6O8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h11,13,15-18H
• InChIKey: RUQPQFLYDCXMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Systematic name: Hexahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: hexahydroxynaphthalene-1,4-dione
• Synonyms: Hexahydroxynaphthalene-1,4-dione; Hexahydroxy-1,4-naphthalenedione

Database IDs

• CAS Number: 476-37-9
• PubChem SID: 162221996
• PubChem CID: 9816469
• Chemspider ID: 15712468
• Wikipedia Title: Hexahydroxy-1,4-naphthalenedione

CALCULATED PROPERTIES

• Acid pKa: 6.2008367
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 0.46350247
• LogD (pH = 7.4): -0.90960747
• Log P: 0.5427413
• Molar Refractivity: 58.0416 cm^3
• Polarizability: 20.864847 Å^3
• Polar Surface Area: 155.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false